CID 135613340

497823-90-2

Structural Information

Molecular Formula
C17H15N5OS
SMILES
C=CCC1=C(C(=CC=C1)/C=N/N2C(=NNC2=S)C3=CC=CC=N3)O
InChI
InChI=1S/C17H15N5OS/c1-2-6-12-7-5-8-13(15(12)23)11-19-22-16(20-21-17(22)24)14-9-3-4-10-18-14/h2-5,7-11,23H,1,6H2,(H,21,24)/b19-11+
InChIKey
XQIRIPNTUZJMAG-YBFXNURJSA-N
Compound name
4-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.09973 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.10701 179.2
[M+Na]+ 360.08895 189.9
[M-H]- 336.09245 183.7
[M+NH4]+ 355.13355 189.2
[M+K]+ 376.06289 180.6
[M+H-H2O]+ 320.09699 169.5
[M+HCOO]- 382.09793 194.9
[M+CH3COO]- 396.11358 189.1
[M+Na-2H]- 358.07440 179.7
[M]+ 337.09918 180.2
[M]- 337.10028 180.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.